Reaction Details
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GTPase KRas
Ligand
BDBM50514390
Substrate
n/a
Meas. Tech.
ChEMBL_1856530 (CHEMBL4357259)
IC50
66±n/a nM
Citation
Lanman, BA; Allen, JR; Allen, JG; Amegadzie, AK; Ashton, KS; Booker, SK; Chen, JJ; Chen, N; Frohn, MJ; Goodman, G; Kopecky, DJ; Liu, L; Lopez, P; Low, JD; Ma, V; Minatti, AE; Nguyen, TT; Nishimura, N; Pickrell, AJ; Reed, AB; Shin, Y; Siegmund, AC; Tamayo, NA; Tegley, CM; Walton, MC; Wang, HL; Wurz, RP; Xue, M; Yang, KC; Achanta, P; Bartberger, MD; Canon, J; Hollis, LS; McCarter, JD; Mohr, C; Rex, K; Saiki, AY; San Miguel, T; Volak, LP; Wang, KH; Whittington, DA; Zech, SG; Lipford, JR; Cee, VJ Discovery of a Covalent Inhibitor of KRAS J Med Chem 63:52-65 (2020) [PubMed] Article More Info.:
Target
Name:
GTPase KRas
Synonyms:
GTPase KRas, N-terminally processed | K-Ras 2 | KRAS | KRAS2 | Ki-Ras | RASK2 | RASK_HUMAN | c-K-ras | c-Ki-ras
Type:
PROTEIN
Mol. Mass.:
21656.10
Organism:
Homo sapiens (Human)
Description:
ChEMBL_1476955
Residue:
189
Sequence:
MTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQRVEDAFYTLVREIRQYRLKKISKEEKTPGCVKIKKCIIM
Inhibitor
Name:
BDBM50514390
Synonyms:
CHEMBL4450519
Type:
Small organic molecule
Emp. Form.:
C30H29ClFN5O2
Mol. Mass.:
546.035
SMILES:
CC(C)c1ccccc1-n1c2nc(c(Cl)cc2c(nc1=O)N1CCN(C[C@@H]1C)C(=O)C=C)-c1ccccc1F |r,wU:26.30,(37.46,-44.6,;38.79,-45.38,;38.79,-46.92,;40.13,-44.61,;41.46,-45.38,;42.8,-44.61,;42.8,-43.06,;41.46,-42.3,;40.13,-43.06,;38.8,-42.3,;38.79,-40.77,;40.13,-39.99,;40.13,-38.44,;38.79,-37.68,;38.79,-36.14,;37.46,-38.45,;37.46,-39.99,;36.14,-40.76,;36.13,-42.29,;37.46,-43.06,;36.12,-43.82,;34.81,-39.98,;34.82,-38.44,;33.5,-37.67,;32.16,-38.43,;32.15,-39.97,;33.48,-40.76,;33.48,-42.29,;30.83,-37.65,;30.84,-36.11,;29.49,-38.41,;28.16,-37.63,;41.46,-37.67,;41.45,-36.14,;42.77,-35.35,;44.12,-36.12,;44.13,-37.67,;42.79,-38.44,;42.8,-39.97,)|
Structure:
